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Efficient determination of protein-protein standard binding free energies from first principles

Characterizing protein-protein association quantitatively has been a longstanding challenge for computer simulations. Here, a theoretical framework is put forth that addresses this challenge on the basis of detailed all-atom molecular dynamics simulations with explicit solvent. The proposed methodol...

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Detalhes bibliográficos
Main Authors: Gumbart, James C., Roux, Benoît, Chipot, Christophe
Formato: Artigo
Idioma:Inglês
Publicado em: 2013
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3809040/
https://ncbi.nlm.nih.gov/pubmed/24179453
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct400273t
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